2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane

C21H26N2O3S — CID 171912763

IUPAC2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane
SMILESCOC(C)c1cccc(-c2ccccc2S(=O)(=O)N2CC3(CN(C)C3)C2)c1
InChIInChI=1S/C21H26N2O3S/c1-16(26-3)17-7-6-8-18(11-17)19-9-4-5-10-20(19)27(24,25)23-14-21(15-23)12-22(2)13-21/h4-11,16H,12-15H2,1-3H3
InChIKeyCGNJZWOABMTMNE-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane

2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane (PubChem CID 171912763) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane
PubChem CID171912763
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane
SMILESCOC(C)c1cccc(-c2ccccc2S(=O)(=O)N2CC3(CN(C)C3)C2)c1
InChIInChI=1S/C21H26N2O3S/c1-16(26-3)17-7-6-8-18(11-17)19-9-4-5-10-20(19)27(24,25)23-14-21(15-23)12-22(2)13-21/h4-11,16H,12-15H2,1-3H3
InChIKeyCGNJZWOABMTMNE-UHFFFAOYSA-N
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane (CID 171912763) is 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane is COC(C)c1cccc(-c2ccccc2S(=O)(=O)N2CC3(CN(C)C3)C2)c1.
What is the InChIKey of 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane?
The InChIKey is CGNJZWOABMTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(26-3)17-7-6-8-18(11-17)19-9-4-5-10-20(19)27(24,25)23-14-21(15-23)12-22(2)13-21/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane?
2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane has a molecular weight of 386.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-methoxyethyl)phenyl]phenyl]sulfonyl-6-methyl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 171912763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).